tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate

C23H23Cl3FN3O3 — CID 168824653

IUPACtert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate
SMILESCc1cc(=O)c2c(CCCNC(=O)OC(C)(C)C)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C23H23Cl3FN3O3/c1-12-8-18(31)19-17(6-5-7-28-22(32)33-23(2,3)4)29-11-16(26)21(19)30(12)20-14(24)9-13(27)10-15(20)25/h8-11H,5-7H2,1-4H3,(H,28,32)
InChIKeyWZKSUPIHKSLIQM-UHFFFAOYSA-N
MW514.81 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate

tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate (PubChem CID 168824653) has the molecular formula C23H23Cl3FN3O3 and a molecular weight of 514.81 g/mol. Its IUPAC name is tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate
PubChem CID168824653
Molecular FormulaC23H23Cl3FN3O3
Molecular Weight514.81 g/mol
Exact Mass513.08
IUPAC Nametert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate
SMILESCc1cc(=O)c2c(CCCNC(=O)OC(C)(C)C)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C23H23Cl3FN3O3/c1-12-8-18(31)19-17(6-5-7-28-22(32)33-23(2,3)4)29-11-16(26)21(19)30(12)20-14(24)9-13(27)10-15(20)25/h8-11H,5-7H2,1-4H3,(H,28,32)
InChIKeyWZKSUPIHKSLIQM-UHFFFAOYSA-N
XLogP6.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.81
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate (CID 168824653) is tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate is Cc1cc(=O)c2c(CCCNC(=O)OC(C)(C)C)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate?
The InChIKey is WZKSUPIHKSLIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3FN3O3/c1-12-8-18(31)19-17(6-5-7-28-22(32)33-23(2,3)4)29-11-16(26)21(19)30(12)20-14(24)9-13(27)10-15(20)25/h8-11H,5-7H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate?
tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate has a molecular weight of 514.81 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[8-chloro-1-(2,6-dichloro-4-fluorophenyl)-2-methyl-4-oxo-1,6-naphthyridin-5-yl]propyl]carbamate is sourced from PubChem (CID 168824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).